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PUBCHEM-ZINC00355492

 MMsINC code: MMs02661673
Type: Neutral
Formula: C16H14ClN3O2S
SMILES:   Clc1sc(cc1)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1
InChI:   InChI=1/C16H14ClN3O2S/c1-10-14(18-15(21)12-8-9-13(17)23-12)16(22)20(19(10)2)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.826 g/mol  logS: -4.83966  SlogP: 3.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418581  Sterimol/B1: 2.21482  Sterimol/B2: 2.584  Sterimol/B3: 3.96947
  Sterimol/B4: 8.06428  Sterimol/L: 17.7079 
 
 Surface and Volume Properties
  Accessible surface: 573.441  Positive charged surface: 271.354  Negative charged surface: 302.087  Volume: 306.625
  Hydrophobic surface: 506.203  Hydrophilic surface: 67.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.